Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Calculated Bonds for N-S

PBEPBEultrafine/aug-cc-pVDZ

Histogram of Bond lengths (in Å) vs number of species

Values greater than 1.95 are in the 1.95 bin. Values less than 1.45 are in the 1.45 bin.

	10
	8
	6
	4
	2
	0
		1.45			1.50			1.55			1.60			1.65			1.70			1.75			1.80			1.85			1.90			1.95
bond lengths (Å)